5-(5-methoxypyridin-3-yl)-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 823232
• 分子式: C13H14N2O2S
• 平均质量: 262.32746
• 单一同位素质量: 262.0775987
• SMILES: c1(sc(cc1)c1cc(cnc1)OC)C(=O)N(C)C
• Canonical SMILES: COc1cncc(c1)c1ccc(s1)C(=O)N(C)C
• InChI: InChI=1S/C13H14N2O2S/c1-15(2)13(16)12-5-4-11(18-12)9-6-10(17-3)8-14-7-9/h4-8H,1-3H3
• InChIKey: HENQRKGNLRHRTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methoxypyridin-3-yl)-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-(5-methoxypyridin-3-yl)-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-(5-methoxypyridin-3-yl)-N,N-dimethylthiophene-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4378324
• LogD (pH = 7.4): 1.4525162
• Log P: 1.4527074
• 摩尔折射率: 71.0463 cm^3
• 极化性: 28.089382 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.46
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3